ITCMDBv1
IngredientID 10810

Angeloylgomisin o

C28H34O8

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Target: 2Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10810
Core Entity Id
15178
Source Entity Count
1
Preferred Name
Angeloylgomisin o
Name En
Pubchem Id
91864462
Smiles Canonical
CC=C(C)C(=O)OC1C(C(CC2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)C)C
Molecular Formula
C28H34O8
Molecular Weight
498.5720
Inchikey
PLKFSXFJGNZAER-XXDSNBTQSA-N
Inchi
InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-20-25(35-13-34-20)26(32-7)21(17)22-18(23)12-19(30-5)24(31-6)27(22)33-8/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9-/t15-,16-,23+/m0/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H](CC2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)C)C
Cas Id
Ob Score
31.9650
Mol Logp
5.4955
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
6
Drug Likeness
0.3820
Polar Surface Area
82.0000
Molecular Volume
350.0000
Alogp
6.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Angeloyl gomisin O
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Angeloyl gomisin O
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Angeloylgomisin O
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Angeloylgomisin o
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Angeloylgomisin o
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (5R,6S,7S,13aS)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-yl ester, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (5R,6S,7S,13aS)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-yl ester, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2USP2X4F50
Role
alias
Source
HERB_v2
Preferred
No
Name
2USP2X4F50
Role
alias
Source
itcmdb_public
Preferred
No
Name
83864-69-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
83864-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515070
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515070
Role
alias
Source
HERB_v2
Preferred
No
Name
AngeloylgomisinO
Role
alias
Source
HERB_v2
Preferred
No
Name
AngeloylgomisinO
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-19129
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-19129
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2271
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2271
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2USP2X4F50
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2USP2X4F50
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(8R,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(8R,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
angeloylgomisin o
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Angeloyl gomisin O五味子WU WEI ZIChinese Magnoliavine2-Butenoic acid, 2-methyl-, (5R,6S,7S,13aS)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-yl ester, (2Z)-2USP2X4F5083864-69-1AKOS037515070AngeloylgomisinOGLXC-19129HY-N2271UNII-2USP2X4F50[(8R,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016113
Tcmid
120727220
Tcmsp
MOL008956
Sym Map
SMIT10155
Pub Chem
91864462
Tcmbank
TCMBANKIN039244TCMBANKIN045370
Etcm Ingredient
Angeloyl gomisin O
Itcmdb Generated
ITX-INGREDIENT-2EC2F072F45DITX-INGREDIENT-A5D7C10D9660

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-20-25(35-13-34-20)26(32-7)21(17)22-18(23)12-19(30-5)24(31-6)27(22)33-8/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9-/t15-,16-,23+/m0/s1
Mol Wt
498.5720000000003
Smiles
CC=C(C)C(=O)OC1C(C(CC2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)C)C
37 Flag
37
C Count
28
Mol Log P
5.495500000000005
N Count
0
O Count
8
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
PLKFSXFJGNZAER-XXDSNBTQSA-N
Ob Score
31.96531.96538945
Suppress
0
Tcm Name
五味子
Tcm Name2
WU WEI ZI
Mol2 Path
/TCM_database/2007_3d_all/01207.mol2
Reference
2, 660
Num Hdonors
0
Tcm Name En
Chinese Magnoliavine
Num H Donors
0
Drug Likeness
0.382
Num Hacceptors
8
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H](CC2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)C)C
Molecule Weight
498.62
Num H Acceptors
8
Canonical Smiles
CC=C(C)C(=O)OC1C(C(CC2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)C)C
Herb Alias Names
83864-69-1UNII-2USP2X4F502USP2X4F50[(8R,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate2-Butenoic acid, 2-methyl-, (5R,6S,7S,13aS)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-yl ester, (2Z)-AngeloylgomisinOGLXC-19129HY-N2271AKOS037515070
Molecular Weight
498.230
Molecular Volume
350
Molecular Weight
498.6 g/mol
Molecular Formula
C28H34O8
Molecular Formula
C28H34O8
Molecular Formula
C28H34O8
Num Rotatable Bonds
6
Num Rotatable Bonds
7
Molecular Polar Surface Area
82
Fda Maximum Daily Dose (Fdamdd)
0.071
Quantitative Estimate Of Drug Likeness（Qed）
0.382